Found 45 results
Author Title [ Year(Asc)]
Filters: Keyword is Thermodynamics  [Clear All Filters]
Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine., Vázquez-Mayagoitia, Alvaro, Huertas Oscar, Brancolini Giorgia, Migliore Agostino, Sumpter Bobby G., Orozco Modesto, F Luque Javier, Di Felice Rosa, and Fuentes-Cabrera Miguel , J Phys Chem B, 2009 Oct 29, Volume 113, p.14465-72, (2009)
The impact of monovalent ion force field model in nucleic acids simulations., Noy, Agnes, Soteras Ignacio, F Luque Javier, and Orozco Modesto , Phys Chem Chem Phys, 2009 Dec 7, Volume 11, p.10596-607, (2009)
On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling"., Klamt, Andreas, Mennucci Benedetta, Tomasi Jacopo, Barone Vincenzo, Curutchet Carles, Orozco Modesto, and F Luque Javier , Acc Chem Res, 2009 Apr 21, Volume 42, p.489-92; discussion 493-7, (2009)
Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies., Soteras, Ignacio, Forti Flavio, Orozco Modesto, and F Luque Javier , J Phys Chem B, 2009 Jul 9, Volume 113, p.9330-4, (2009)
Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis., Lama, Amrita, Pawaria Sudesh, Bidon-Chanal Axel, Anand Arvind, Gelpí Josep-Lluis, Arya Swati, Martí Marcelo, Estrin Darío A., F Luque Javier, and Dikshit Kanak L. , J Biol Chem, 2009 May 22, Volume 284, p.14457-68, (2009)
Unique tautomeric and recognition properties of thioketothymines?, Faustino, Ignacio, Aviñó Anna, Marchán Ivan, F Luque Javier, Eritja Ramon, and Orozco Modesto , J Am Chem Soc, 2009 Sep 9, Volume 131, p.12845-53, (2009)
Antiparallel triple helices. Structural characteristics and stabilization by 8-amino derivatives., Aviñó, Anna, Cubero Elena, González Carlos, Eritja Ramon, and Orozco Modesto , J Am Chem Soc, 2003 Dec 24, Volume 125, p.16127-38, (2003)
Continuum and discrete calculation of fractional contributions to solvation free energy., Morreale, Antonio, Gelpí Josep-Lluis, F Luque Javier, and Orozco Modesto , J Comput Chem, 2003 Oct, Volume 24, p.1610-23, (2003)
Four-stranded DNA structure stabilized by a novel G:C:A:T tetrad., Escaja, Núria, Gelpí Josep-Lluis, Orozco Modesto, Rico Manuel, Pedroso Enrique, and González Carlos , J Am Chem Soc, 2003 May 14, Volume 125, p.5654-62, (2003)
The structure and dynamics of DNA in the gas phase., Rueda, Manuel, Kalko Susana G., F Luque Javier, and Orozco Modesto , J Am Chem Soc, 2003 Jul 2, Volume 125, p.8007-14, (2003)
Theoretical methods for the simulation of nucleic acids., Orozco, Modesto, Pérez Alberto, Noy Agnes, and F Luque Javier , Chem Soc Rev, 2003 Nov, Volume 32, p.350-64, (2003)
Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site?, Soliva, Robert, Almansa Carmen, Kalko Susana G., F Luque Javier, and Orozco Modesto , J Med Chem, 2003 Apr 10, Volume 46, p.1372-82, (2003)
Theoretical study of a new DNA structure: the antiparallel Hoogsteen duplex., Cubero, Elena, Abrescia Nicola G. A., Subirana Juan A., F Luque Javier, and Orozco Modesto , J Am Chem Soc, 2003 Nov 26, Volume 125, p.14603-12, (2003)
Characterization of disease-associated single amino acid polymorphisms in terms of sequence and structure properties., Ferrer-Costa, Carles, Orozco Modesto, and de la Cruz Xavier , J Mol Biol, 2002 Jan 25, Volume 315, p.771-86, (2002)
Efficient aminoacylation of the tRNA(Ala) acceptor stem: dependence on the 2:71 base pair., Beuning, Penny J., Nagan Maria C., Cramer Christopher J., Musier-Forsyth Karin, Gelpí Josep-Lluis, and Bashford Donald , RNA, 2002 May, Volume 8, p.659-70, (2002)
Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study., Salichs, Albert, López M, Segarra V, Orozco Modesto, and F Luque Javier , J Comput Aided Mol Des, 2002 Aug-Sep, Volume 16, p.569-83, (2002)
Hoogsteen-based parallel-stranded duplexes of DNA. Effect of 8-amino-purine derivatives., Cubero, Elena, Aviñó Anna, de la Torre Beatriz G., Frieden Miriam, Eritja Ramon, F Luque Javier, González Carlos, and Orozco Modesto , J Am Chem Soc, 2002 Mar 27, Volume 124, p.3133-42, (2002)
Hydrophobic similarity between molecules: a MST-based hydrophobic similarity index., Muñoz, J, Barril X, Hernández B, Orozco Modesto, and F Luque Javier , J Comput Chem, 2002 Apr 15, Volume 23, p.554-63, (2002)
Theoretical study of anion binding to calix[4]pyrrole: the effects of solvent, fluorine substitution, cosolute, and water traces., J Blas, Ramón, Márquez Manuel, Sessler Jonathan L., F Luque Javier, and Orozco Modesto , J Am Chem Soc, 2002 Oct 30, Volume 124, p.12796-805, (2002)